2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-N-pyrrolidin-1-ylacetamide

C27H30FN5O4 — CID 10074954

IUPAC2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-N-pyrrolidin-1-ylacetamide
SMILESCOc1nc2[nH]cc(C(=O)C(=O)NN3CCCC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FN5O4/c1-37-26-21(27(36)32-12-8-18(9-13-32)14-17-4-6-19(28)7-5-17)15-20-22(16-29-24(20)30-26)23(34)25(35)31-33-10-2-3-11-33/h4-7,15-16,18H,2-3,8-14H2,1H3,(H,29,30)(H,31,35)
InChIKeyGABFJOKCNVICBF-UHFFFAOYSA-N
MW507.57 g/mol
LogP3.12
Rot. Bonds7

About 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-N-pyrrolidin-1-ylacetamide

2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-N-pyrrolidin-1-ylacetamide (PubChem CID 10074954) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-N-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound Name2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-N-pyrrolidin-1-ylacetamide
PubChem CID10074954
Molecular FormulaC27H30FN5O4
Molecular Weight507.57 g/mol
Exact Mass507.23
IUPAC Name2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-N-pyrrolidin-1-ylacetamide
SMILESCOc1nc2[nH]cc(C(=O)C(=O)NN3CCCC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FN5O4/c1-37-26-21(27(36)32-12-8-18(9-13-32)14-17-4-6-19(28)7-5-17)15-20-22(16-29-24(20)30-26)23(34)25(35)31-33-10-2-3-11-33/h4-7,15-16,18H,2-3,8-14H2,1H3,(H,29,30)(H,31,35)
InChIKeyGABFJOKCNVICBF-UHFFFAOYSA-N
XLogP3.12
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-N-pyrrolidin-1-ylacetamide?
The IUPAC name of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-N-pyrrolidin-1-ylacetamide (CID 10074954) is 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-N-pyrrolidin-1-ylacetamide.
What is the SMILES notation for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-N-pyrrolidin-1-ylacetamide?
The canonical SMILES for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-N-pyrrolidin-1-ylacetamide is COc1nc2[nH]cc(C(=O)C(=O)NN3CCCC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-N-pyrrolidin-1-ylacetamide?
The InChIKey is GABFJOKCNVICBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-37-26-21(27(36)32-12-8-18(9-13-32)14-17-4-6-19(28)7-5-17)15-20-22(16-29-24(20)30-26)23(34)25(35)31-33-10-2-3-11-33/h4-7,15-16,18H,2-3,8-14H2,1H3,(H,29,30)(H,31,35).
What are the key properties of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-N-pyrrolidin-1-ylacetamide?
2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-N-pyrrolidin-1-ylacetamide has a molecular weight of 507.57 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-N-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 10074954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).